1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine

• ChemBase编号: 456227
• 分子式: C16H16ClF3N4O
• 平均质量: 372.7726496
• 单一同位素质量: 372.09647349
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H16ClF3N4O/c1-23-13(12(17)14(22-23)16(18,19)20)15(25)24-8-7-21-11(9-24)10-5-3-2-4-6-10/h2-6,11,21H,7-9H2,1H3
• InChIKey: YXQUPCNMGRARFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0289478
• LogD (pH = 7.4): 2.5188146
• Log P: 2.7351546
• 摩尔折射率: 99.1554 cm^3
• 极化性: 32.64768 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3